| 1558036-13-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• CAS: 1558036-13-7
• 化学式: C₄₁H₄₀N₄O₂S
• 分子量: 652.86
• InChiKey: PQIIPSFREZUIGV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.61
• 重原子数：
  48.0
• 可旋转键数：
  7.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  93.07
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  在 正丁基锂 、 sodium hydride 作用下， 以 四氢呋喃 、 甲醇 、 乙醚 、 正己烷 为溶剂， 反应 30.0h， 生成
  参考文献：
  名称：

  Donor modification of nonlinear optical chromophores: Synthesis, characterization, and fine-tuning of chromophores' mobility and steric hindrance to achieve ultra large electro-optic coefficients in guest–host electro-optic materials

  摘要：

  We synthesized three new donor-modified push-pull chromophores with the same divinylenethio-phenyl bridge and tricyanofuran acceptor, but with different modified donor moieties. Structure analysis and photophysical properties were carried out to compare the molecular mobility and steric hindrance effect of different donor-modified chromophores. Density functional theory calculations and thermal properties showed the different results of chromophores' microscopic nonlinearity and thermal stability. In electro-optic activities, the poling process demonstrated that guest-host electro-optic polymers containing the chromophores with different steric hindrance and molecular free mobility, required different optimal poling condition to achieve the large macroscopic electro-optic coefficients. After the exploration of the poling condition, it showed an ultra large electro-optic coefficient (266 pm/V) for electro-optic polymer WJ5-APC-2, which indicated the fine-tuning of steric hindrance and molecular free mobility of chromophore WJ5 in host polymer APC-2. Meanwhile, steric hindrance also improved the temporal stability of electro-optic coefficients for WJ5-APC-2. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2013.12.023